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Possible conversion mechanism of S on the surface of N -CoP. [Display omitted] • Theoretical simulation results uncover that an introduced N element into CoP could form a shorter Co-N bond, create a higher charge number of the Co central atom, bring new defect levels, and induce the Co 3d band closer to Fermi level. • Further atomic level analysis revealed that N -CoP could form shorter Co-S bonds with sulfur species and simultaneously weaken the S S bridged bond of Li 2 S 4 and Li-S bond of Li 2 S. • The doping of CoP eventually facilitates the polysulfides conversion reaction in the discharge process and the Li 2 S oxidation in the charge process. Lithium polysulfide (LiPSs) shuttle effect and difficulties with Li 2 S oxidation are hinder the marketization of lithium-sulfur batteries. We suggest using a bidirectional catalyst in the sulfur host to solve these problems. We produced a nitrogen-doped cobalt phosphide (N -CoP@NC) as a sulfur carrier in this work. The introduction of nitrogen into cobalt phosphide enhances the electron transmission speed and forms shorter Co-N bonds. As a result, new defect energy levels are introduced, leading to an increase in the charge number of Co central atoms, which abate the Li-S and S S bonds in Li 2 S and Li 2 S 4 , thereby promoting the oxidation of Li 2 S during charging, as well as the alteration process of LiPSs during charge and discharge. Additionally, the crystal flaws that result in increased Co-S bond formation help to boost polysulfides' adsorption ability. The Li-S batteries shows outstanding cyclability when paired with this electrocatalyst, demonstrating a minimal capacity degradation rate of only 0.07 % per cycle over 500 cycles at a rate of 0.5C. As a result, incorporating anion doping in the host emerges as a promising method for crafting materials tailored for Li-S batteries. [ABSTRACT FROM AUTHOR]

[Display omitted] In this work, we report the design and fabrication of self-powered binary response PDs based on II-type heterostructures consisting of SnS x nanoflakes (NFs) and rutile TiO 2 nanorod arrays (NRs). The TiO 2 NRs effectively block light with wavelengths below 400 nm from reaching SnS x. Under 385 nm light, the photoelectrons in TiO 2 recombine with holes in SnS x at the interface due to the energy band bending, resulting in a positive photocurrent. Under 410 nm light, the photoelectrons in SnS x and the photogenerated holes in TiO 2 accumulate at the interface, overcoming the interfacial potential barriers induced by the higher Fermi levels of SnS x and inducing a negative photocurrent. Based on the bipolar response, the dual-band imaging capability without external filters and the light-encrypted OR, AND, and NOT logic gates using a single device are demonstrated. This work provides a blueprint for the development of multifunctional self-powered PDs that can simplify system architecture, reduce the energy consumption, and improve accuracy for applications, such as visual systems, light-controlled logic circuits, and encrypted optical communications. [ABSTRACT FROM AUTHOR]

The FePc-based covalent organic polymers (COP FePc) polymerized in situ on the functionalized multiwalled carbon nanotubes (R-MWCNT) were synthesized (COP FePc /R-MWCNT, R = COOH, OH or NH 2) for ORR under pH-universal conditions. The carbon nanotubes with electron-withdrawing or electron-donating groups induce charge redistribution around the active center Fe, tuning the ORR activity. The COP FePc /COOH-MWCNT catalyst exhibited an impressive ORR activity with half-wave potentials of 0.92, 0.78, and 0.72 V in alkaline, acidic, and neutral electrolytes, respectively. [Display omitted] Iron phthalocyanine (FePc) is an attractive nonprecious metal candidate for electrocatalytic oxygen reduction reaction (ORR). However, its low catalytic performance under acidic and neutral conditions limits its practical application. Herein, the FePc-based covalent organic polymers (COP FePc) polymerized in situ on the functionalized multiwalled carbon nanotubes (R-MWCNT) containing different electron-withdrawing or electron-donating groups (COP FePc /R-MWCNT, R = COOH, OH or NH 2) were synthesized for ORR. Among them, COP FePc /COOH-MWCNT exhibited the best ORR performance under pH-universal conditions (acidic, neutral, and alkaline). Density-functional theory (DFT) calculations demonstrate that the electron-withdrawing or electron-donating effect of the functional groups in COP FePc /R-MWCNT causes charge redistribution of the active center Fe. The COOH functional group with an electron-withdrawing ability shifts the d -band center of Fe away from the Fermi energy level and reduces the binding strength of oxygen-containing intermediates, accelerating the ORR kinetics and optimizing the catalytic activity. [ABSTRACT FROM AUTHOR]

A hierarchical hollow tube consisting of FeSe 2 nanosheets and Se quantum dots anchored within a carbon skeleton (HT-FeSe 2 /Se/C) is strategically engineered and synthesized. The HT-FeSe 2 /Se/C demonstrates superior Na storage stability for both half and full cells. [Display omitted] Metal selenides have emerged as promising Na-storage anode materials owing to their substantial theoretical capacity and high cost-effectiveness. However, the application of metal selenides is hindered by inferior electronic conductivity, huge volume variation, and sluggish kinetics of ionic migration. In response to these challenges, herein, a hierarchical hollow tube consisting of FeSe 2 nanosheets and Se quantum dots anchored within a carbon skeleton (HT-FeSe 2 /Se/C) is strategically engineered and synthesized. The most remarkable feature of HT-FeSe 2 /Se/C is the introduction of Se quantum dots, which could lead to high electron density near the Fermi level and significantly enhance the overall charge transfer capability of the electrode. Moreover, the distinctive hollow tubular structure enveloped by the carbon skeleton endows the HT-FeSe 2 /Se/C anode with robust structural stability and fast surface-controlled Na-storage kinetics. Consequently, the as-synthesized HT-FeSe 2 /Se/C demonstrates a reversible capacity of 253.5 mAh/g at a current density of 5 A/g and a high specific capacity of 343.9 mAh/g at 1 A/g after 100 cycles in sodium-ion batteries (SIBs). Furthermore, a full cell is assembled with HT-FeSe 2 /Se/C as the anode, and a vanadium-based cathode (Na 3 V 2 (PO 4) 2 O 2 F), showcasing a high specific capacity of 118.1 mAh/g at 2 A/g. The excellent performance of HT-FeSe 2 /Se/C may hint at future material design strategies and advance the development and application of SIBs. [ABSTRACT FROM AUTHOR]

A simple Fe element substitution strategy is developed to regulate the surface reconstruction of spinel oxide NiCr 2 O 4 by accelerating the consumption of lattice oxygen and the leaching of soluble Cr cations. Consequently, the electrochemically activated Fe-doped NiCr 2 O 4 (Act-Fe-NCO) exhibits outstanding OER performance. [Display omitted] The low-cost transition metal oxides have drawn widespread interest as alternatives to noble metal-based electrocatalysts for oxygen evolution reaction (OER). Transition metal oxides usually undergo surface reconstruction during electrochemical reaction to form the actual active species. However, in-depth understanding and regulating of the surface reconstruction of active phases for oxides in OER remains an onerous challenge. Herein, we report a simple Fe element substitution strategy to facilitate the surface reconstruction of spinel oxide NiCr 2 O 4 to generate active (oxy)hydroxides. The activated Fe-doped NiCr 2 O 4 (Act-Fe-NCO) exhibits a lower OER overpotential of 259 mV at 10 mA cm−2 than activated NiCr 2 O 4 (Act-NCO, 428 mV), and shows excellent stability for 120 h. The electrochemically activated CV measurement and nanostructure characterizations reveal that Fe substitution could promote the consumption of lattice oxygen during electrochemical activation to induce the leaching of soluble Cr cations, thereby facilitating the reconstruction of remaining Ni cations on the surface into (oxy)hydroxide active species. Moreover, theoretical calculations further demonstrate that the O 2p band center of NiCr 2 O 4 moves towards the Fermi level due to Fe substitution, thus promoting lattice oxygen oxidation and providing greater structural flexibility for surface reconstruction. This work shows a promising way to regulate the surface reconstruction kinetics and OER electrocatalytic activity of transition metal oxides. [ABSTRACT FROM AUTHOR]

With rich corner sites and edge sites, the amorphous-crystalline NiCo(OH) 2 catalyst exhibits superior catalytic OER and HER activities at high current densities since the amorphization can promote the partial electron transfer from Co to Ni species and result in the tensile Ni-O bonds. The coordinatively unsaturated Ni sites in up-shift d -band centers toward Fermi level can reduce the antibonding states, creating optimized adsorption and promoting both OER and HER. [Display omitted] • Successfully synthesized 2D NiCo(OH) 2 catalyst with amorphous-crystalline structure. • Achieved high catalytic OER and HER activities at high current densities in the application of anion exchange membrane electrolysers for water-electrolysis. • Fundamentally investigated the structural characteristics and catalytic mechanism of amorphous catalysts.. The large overpotential required for oxygen evolution reaction (OER) is one of the major factors limiting the efficiency of electrochemical water-electrolysis for hydrogen production. In this work, to decrease OER energy barrier and obtain low overpotential, amorphous-crystalline NiCo(OH) 2 nanoplates are in-situ grown on nickel foam surface to form a catalyst-based electrode (ac-NiCo(OH) 2 /NF) for water-electrolysis application. As the inner amorphization of NiCo(OH) 2 results in increased electron density of the metal sites, leading to the formation of tensile Ni-O bond, the coordinatively unsaturated Ni sites in the down-shift d -band centers toward Fermi level can lower the antibonding states. This can lead to optimized adsorption and desorption energies for oxygen-containing intermediates for OER. As expected, the prepared ac-NiCo(OH) 2 /NF electrode presents a low overpotential of 364 mV to deliver 1000 mA cm−2 toward OER with impressively high robust stability. When this electrocatalyst electrode serves as both the anode and cathode, the assembled anion exchange membrane (AEM) electrolyser only needs a cell voltage of 1.68 V to drive the overall water-electrolysis process at a current density of 10 mA cm−2. [ABSTRACT FROM AUTHOR]

Fe-MOF/FF nanorods with efficient water splitting and all-urea electrocatalytic activity were successfully synthesized by a strategy combining hydrothermal method and advanced plasma treatment technology. [Display omitted] • Fe-MOF/FF-5 were successfully fabricated through an ingenious combination of hydrothermal and plasma treatment strategies.. • Rational plasma treatment can modulate the electronic structure, electrochemical surface area of Fe-MOF/FF. • The fabricated Fe-MOF/FF-5 present efficient water splitting and overall urea electrocatalytic performance. The design of high-performance electrocatalysts for water splitting and urea oxidation reactions requires effective regulation of their electronic structure and electrochemical surface area (ECSA). In this study, we developed an in-situ grown Fe-MOF electrocatalyst on Fe foam (FF) by using a combination of easy hydrothermal synthesis and advanced plasma technology (Fe-MOF/FF). By varying the plasma treatment time, we could tailor the surface morphology and electronic structure of the Fe-MOF/FF microrods. Meanwhile, density functional theory (DFT) calculations investigated the catalytic mechanism, revealing that plasma-treated Fe-MOF/FF has a lower energy barrier for water splitting and H* adsorption during the HER process, and higher catalytic activity for UOR. Additionally, the electronic density of optimized Fe-MOF/FF is significantly expanded near the Fermi level. Remarkably, our catalysts achieved exceptional activity in both water splitting and urea electrolysis, requiring only 1.54 V and 1.472 V, respectively, at 10 mA cm−2, with excellent stability. Our findings highlight the potential of plasma technology as a powerful tool for developing multifunctional electrocatalysts for clean energy and industrial wastewater treatment applications. [ABSTRACT FROM AUTHOR]

CoFe/Co 0.2 Fe 0.8 S@NS-CNTs/CC exhibits an ultralow overpotential of 110 mV at 10 mA•cm−2 and a stable operation for 300 h at a large current density of 500 mA•cm−2. DFT calculations reveal that bimetal components, the build-in interfacial potential and surface chemical reconstruction can adjust Fermi levels to optimize the thermodynamic formation of O* to OOH*, thus enhancing the intrinsic activity. [Display omitted] • CF/CFS@NS-CNTs/CC achieves with an ultralow overpotential of 110 mV at 10 mA•cm−2. • Stable operation for 300 h at 500 mA•cm−2 and 788 h for Zn-air battery. • The stability is due to carbon layer and binding force between catalyst and matrix. • The property is due to interface electronic interaction and surface reconstruction. The realization of durable and efficient oxygen evolution reactions (OER) at large current densities and low overpotentials is of significant importance but remains a great challenge. In this study, a CoFe/Co 0.2 Fe 0.8 S@NS-CNTs/CC (CF/CFS@NS-CNTs/CC) heterogeneous structure was fabricated by isolating CoFe/Co 0.2 Fe 0.8 S (CF/CFS) particles locked in nitrogen/sulfur codoped carbon nanotubes (NS-CNTs). Appreciable oxygen evolution reaction activity and durability was achieved with an ultralow overpotential of 110 mV at 10 mA•cm−2. The operation was stable for 300 h at a current density of 500 mA•cm−2. The structure was then assembled into a zinc-air battery (ZAB), which delivered a high power density of 194 mW•cm−2, a specific capacity of 837.3 mAh•g Zn -1, and stable operation for 788 h without obvious voltage attenuation and altered morphology. The electronic interactions were studied by X-ray photoelectron spectroscopy (XPS), which revealed that both the bimetal components and the synergistic effect at the interface stimulated the transfer of Co and Fe sites to higher chemical valence states. Theoretical calculations indicated that the synergistic effect of the bimetal components, build-in interfacial potential, and surface chemical reconstruction adjusted the Fermi level to optimize the thermodynamic formation of O* to OOH*, thus enhancing the intrinsic activity. [ABSTRACT FROM AUTHOR]

[Display omitted] • Improving CoPc catalyst performance by identifying potential atomic-style linkers. • Calculations suggest improved CO 2 ERR performance for the NH, PH and S linkers. • Unoccupied spin-down d z 2 orbital components facilitate initial CO 2 adsorption. • Contrary to previous experiments, the NH 2 linker shows weak bonding to CoPc. We investigate the CO 2 electroreduction reaction (CO 2 ERR) using first principles calculations, for the active site tuning of cobalt phthalocyanine (CoPc) via distinct atomic linker species which immobilize CoPc on a carbon nanotube (CNT) substrate. Eight different linker species are studied, along with the effect of linker hydrogenation. Superior reaction performance is predicted for the NH, S and PH linkers, which show activated CO 2 adsorption. This results from spin polarization causing unoccupied d z 2 spin-down states of the cobalt active site at, or above, the Fermi level. Using an 'on-catalyst' reaction scheme, calculated activation barriers for COOH formation and CO desorption are lower for the CoPc-PH-CNT system compared to the CoPc-NH-CNT system and CoPc remains attached to PH-CNT throughout the reaction. We thus expect the PH linker system to have similar or better CO 2 ERR performance compared to the NH and S linker systems but at a slightly higher electrode potential. [ABSTRACT FROM AUTHOR]

[Display omitted] • Ag intercalated Bi 2 Se 3 samples were synthesised by hydrothermal method followed by cold pressing technique. • HRTEM images and IFFT pattern confirms the presence of stacking faults. • The slight fermi energy shift towards conduction band significantly improved the electrical conductivity. • Low lattice thermal conductivity of 0.3 W/mK obtained at 543 K by various scattering mechanism. • The peak zT of 0.3 was attained at 543 K due to the synergy of enhanced power factor and low lattice thermal conductivity. Bismuth Selenide is a Tellurium free topological insulator in V-VI compounds with an excellent thermoelectric performance from room temperature to mid-temperature region. Herein, hydrothermally prepared polycrystalline Bi 2 Ag x Se 3 nanostructures have been reported for thermoelectric application. The crystal structure identification and morphology with the elemental presence were analyzed by XRD (X-ray diffraction), HR-SEM with EDS (High resolution scanning electron microscope with energy dispersive X-ray), and HR-TEM (High-resolution transmission electron microscope) measurements. The reduced lattice thermal conductivity and enhanced electrical transport properties synergistically boost the thermoelectric properties through the highly-dense stacking faults with the presence of dislocations. The IFFT (Inverse Fast Fourier Transform) pattern reveals the existence of stacking faults and dislocations. These highly dense stacking faults and dislocations act as active phonon scattering centers, which can contribute to effective phonon scattering results in extremely low lattice thermal conduction of 0.3 W/mK at 543 K. On the other hand, the involvement of phonon–phonon scattering primarily reduced the lattice thermal conductivity at elevated temperatures. In addition, phonon-carrier scattering was less compared to phonon–phonon scattering at elevated temperature region. Moreover, the enhancement of electrical conductivity and controlled reduction of the Seebeck coefficient plays a vital role in achieving the maximum power factor of 335 μW/mK2 at 543 K due to the energy filtering effect. The synergistic combination of low thermal conduction and the maximum power factor helps to achieve the high peak zT of 0.3 at 543 K. [ABSTRACT FROM AUTHOR]

Crystal-facet dependent CeO 2 results in different charge transferring pathways and activities. [Display omitted] Heterojunctions have been verified to be effective for separation of photogenerated electrons and holes, therefore improving the photocatalytic efficiency. Meanwhile, cerium oxide (CeO 2) is an ideal semiconductor for studying the influence of different exposed crystal facets on regulation of electron transport pathways over heterojunctions. Herein, various kinds of crystal facet-dependent CeO 2 /g-C 3 N 4 (graphitic carbon nitride) heterojunctions have been successfully engineered as representative model catalysts, and their critical role in regulating charge transfer pathways has been confirmed by systemic characterizations. It was found that facet-dependent heterojunctions followed different charge transport pathways, leading to different H 2 evolution activities. In detail, heterojunctions with (1 0 0) and (1 1 0) exposed surfaces followed the Z-scheme transport pathways, while heterojunction with (1 1 1) exposed surface followed the type-II pathway. The H 2 evolution rates via these three kinds of heterojunctions were determined to be 3.084, 1.925, and 1.128 mmol·g−1·h−1, respectively, which were 13.3, 7.9, 4.2 times that of bare g-C 3 N 4. It's revealed that the different exposed crystal facets of CeO 2 with different Fermi levels determine the transport pathways of photogenerated carriers. This work shows an example of controlling photocatalytic activity by facet-dependent heterojunctions and reveals the importance role of crystal-facet engineering toward heterojunction construction, which is expected to provide an important guidance for the design of new photocatalytic systems. [ABSTRACT FROM AUTHOR]

The upper shift of the d-band level of Fe active sites was realized by regulating electronic structure of NiFe 2 O 4 /MoS 2 heterostructure, fundamentally improving the electrocatalytic performance of NiFe 2 O 4 /MoS 2. [Display omitted] The electronic structure of cathode catalysts dominates the electrochemistry reaction kinetics in lithium-oxygen batteries. However, conventional catalysts perform inferior intrinsic activity due to the low d-band level of the active sites makes it difficult to bond with the reaction intermediates, which results in poor electrochemical performance of lithium-oxygen batteries. Herein, NiFe 2 O 4 /MoS 2 heterostructures are elaborately constructed to reach an electronic state balance for the active sites, which realizes the upper shift of the d-band level and enhanced adsorption of intermediates. Density functional theory calculation suggests that the d-band center of Fe active sites on the heterostructure moves toward the Fermi level, demonstrating the heterointerface engineering endows Fe active sites with high d-band level by the transfer and balance of electron. As a proof of concept, lithium-oxygen battery catalyzed by NiFe 2 O 4 /MoS 2 exhibits a large specific capacity of 21526 mA h g−1 and an extended cycle performance for 268 cycles. Moreover, NiFe 2 O 4 /MoS 2 with strong adsorption to intermediates promotes the uniform growth of discharge products, which is favor of the reversible decomposition during cycling. This work presents the energy band regulation of the active sites in heterostructure catalysts has great feasibility for enhancing catalytic activities. [ABSTRACT FROM AUTHOR]

[Display omitted] The research on the structure of advanced electrode materials is significant in the field of supercapacitors. Herein, for the first time, we propose a novel 3D/3D composite structure by a multi-step process, in which 3D hollow NiCo LDH nanocages are immobilized on 3D sea urchin-like CoO microspheres. Results show that the 3D CoO acts as an efficient and stable channel for ion diffusion, while the hollow NiCo LDH provides abundant redox-active sites. The calculated results based on density function theory (DFT) show that the CoO@NiCo LDH heterostructure has an enhanced density of states (DOS) near the Fermi level and strong adsorption capacity for OH−, indicating its excellent electrical conductivity and electrochemical reaction kinetics. As a result, the CoO@NiCo LDH electrode has an areal specific capacity of 4.71C cm−2 at a current density of 3 mA cm−2 (440.19C g−1 at 0.28 A g−1) and can still maintain 88.76 % of the initial capacitance after 5000 cycles. In addition, the assembled hybrid supercapacitor has an energy density of 5.59 mWh cm−3 at 39.54 mW cm−3. [ABSTRACT FROM AUTHOR]

[Display omitted] • Oxygen vacancy-rich Ni-decorated RuO 2 (NiRuO 2−x) is successfully fabricated by a unique one-pot glucose-blowing approach. • The NiRuO 2−x exhibits excellent HER, OER performance and long-term stability in alkaline solutions. • DFT calculations confirm that the addition of nickel atoms and oxygen vacancies leads to the d-band center of RuO 2 close to the Fermi energy level, lowering the activation barrier for the reactions of HER and OER. Designing transition metal-oxide-based bifunctional electrocatalysts with excellent activity and stability for OER/HER to achieve efficient water splitting is of great importance for renewable energy technologies. Herein, a highly efficient bifunctional catalysts with oxygen-rich vacancies of nickel-decorated RuO 2 (NiRuO 2−x) prepared by a unique one-pot glucose-blowing approach were investigated. Remarkably, the NiRuO 2−x catalysts exhibited excellent HER and OER activity at 10 mA cm−2 in alkaline solution with only a minimum overpotential of 51 mV and 245 mV, respectively. Furthermore, the NiRuO 2−x overall water splitting exhibited an ultra-low voltage of 1.6 V to obtain 10 mA cm−2 and stability for more than 10 h. XPS measurement and theoretical calculations demonstrated that the introduction of Ni-dopant and oxygen vacancies make the d-band center to lie close to the Fermi energy level, the chemical bonds between the active site and the adsorbed oxygen intermediate state are enhanced, thereby lowering the reaction activation barriers of HER and OER. The assembly of solar-driven alkaline electrolyzers facilitate the application of the NiRuO 2−x bifunctional catalysts. [ABSTRACT FROM AUTHOR]

[Display omitted] Efficient, stable and low-cost catalysts are essential for improving the efficiency of hydrogen evolution reactions. Herein, the MoO 2 @Ni 2 P heterostructure electrocatalyst was synthesized in a self-supported system on a carbon paper (CP) by two-step deposition and phosphorization at low temperature. The self-supported nanoarray structure makes the catalyst to effectively and efficiently transfer electrons and exposes more of its active sites. Moreover, the strong interaction between Ni 2 P and MoO 2 helps to effectively optimize the electronic structure. The density of states calculations demonstrate that there is an increase in the density of electronic states near the MoO 2 /Ni 2 P Fermi level. This shows that MoO 2 /Ni 2 P has fast charge transfer kinetics. MoO 2 modulates the d-band center of nickel, resulting in moderate adsorption/desorption of hydrogen. The above results show that MoO 2 @Ni 2 P has good hydrogen evolution activity. The experimental results show that the overpotential (η 10) of MoO 2 @Ni 2 P/CP in the alkaline environment is only 57 mV with a Tafel slope of 61 mV dec−1. It is similar to the commercial noble-metal catalysts and outperforms most reported catalysts. [ABSTRACT FROM AUTHOR]

[Display omitted] • Oxygen vacancy-rich Ni-decorated RuO 2 (NiRuO 2−x) is successfully fabricated by a unique one-pot glucose-blowing approach. • The NiRuO 2−x exhibits excellent HER, OER performance and long-term stability in alkaline solutions. • DFT calculations confirm that the addition of nickel atoms and oxygen vacancies leads to the d-band center of RuO 2 close to the Fermi energy level, lowering the activation barrier for the reactions of HER and OER. Designing transition metal-oxide-based bifunctional electrocatalysts with excellent activity and stability for OER/HER to achieve efficient water splitting is of great importance for renewable energy technologies. Herein, a highly efficient bifunctional catalysts with oxygen-rich vacancies of nickel-decorated RuO 2 (NiRuO 2−x) prepared by a unique one-pot glucose-blowing approach were investigated. Remarkably, the NiRuO 2−x catalysts exhibited excellent HER and OER activity at 10 mA cm−2 in alkaline solution with only a minimum overpotential of 51 mV and 245 mV, respectively. Furthermore, the NiRuO 2−x overall water splitting exhibited an ultra-low voltage of 1.6 V to obtain 10 mA cm−2 and stability for more than 10 h. XPS measurement and theoretical calculations demonstrated that the introduction of Ni-dopant and oxygen vacancies make the d-band center to lie close to the Fermi energy level, the chemical bonds between the active site and the adsorbed oxygen intermediate state are enhanced, thereby lowering the reaction activation barriers of HER and OER. The assembly of solar-driven alkaline electrolyzers facilitate the application of the NiRuO 2−x bifunctional catalysts. [ABSTRACT FROM AUTHOR]

[Display omitted] Efficient, stable and low-cost catalysts are essential for improving the efficiency of hydrogen evolution reactions. Herein, the MoO 2 @Ni 2 P heterostructure electrocatalyst was synthesized in a self-supported system on a carbon paper (CP) by two-step deposition and phosphorization at low temperature. The self-supported nanoarray structure makes the catalyst to effectively and efficiently transfer electrons and exposes more of its active sites. Moreover, the strong interaction between Ni 2 P and MoO 2 helps to effectively optimize the electronic structure. The density of states calculations demonstrate that there is an increase in the density of electronic states near the MoO 2 /Ni 2 P Fermi level. This shows that MoO 2 /Ni 2 P has fast charge transfer kinetics. MoO 2 modulates the d-band center of nickel, resulting in moderate adsorption/desorption of hydrogen. The above results show that MoO 2 @Ni 2 P has good hydrogen evolution activity. The experimental results show that the overpotential (η 10) of MoO 2 @Ni 2 P/CP in the alkaline environment is only 57 mV with a Tafel slope of 61 mV dec−1. It is similar to the commercial noble-metal catalysts and outperforms most reported catalysts. [ABSTRACT FROM AUTHOR]

An efficient S-scheme photocatalyst based on 3D flower-like Fe-doped In 2 S 3 /Fe 3 S 4 hetero-microspheres assembled from interconnected nanosheets was synthesized via a facile one-pot solvothermal reaction, which exhibits the enhanced interfacial electric field and boosted visible-light-driven CO 2 reduction. [Display omitted] S-scheme heterojunctions hold great potential for CO 2 photoreduction into solar fuels, but their activities are severely limited by the low efficiency of interfacial charge transfer. In this work, a facile one-pot solvothermal reaction has been developed to dope Fe into flower-like In 2 S 3 /Fe 3 S 4 hetero-microspheres (Fe-In 2 S 3 /Fe 3 S 4 HMSs), which are demonstrated as an efficient S-scheme photocatalyst for visible-light-driven CO 2 photoreduction. The doping of Fe not only reduces the bandgap of In 2 S 3 and thus extends the optical response to the visible-light region, but also increases the densities of donors and sulfur vacancies, which leads to an elevated Fermi level (E f). The difference of E f between In 2 S 3 and Fe 3 S 4 is enlarged and their band bending at the interface is therefore enhanced, which results in promoted carriers transfer in the S-scheme pathway due to the reinforced interfacial electric field. Moreover, Fe-doped In 2 S 3 reduces the formation energy of the *CO intermediate, which thermodynamically favors the CO evolution at the surface. As a result, the Fe-In 2 S 3 /Fe 3 S 4 HMSs exhibit a significantly boosted CO 2 photoreduction activity in comparison with bare In 2 S 3 and Fe-In 2 S 3 samples. This work demonstrates the great potential of heteroatom-engineered S-scheme photocatalysts for CO 2 photoreduction. [ABSTRACT FROM AUTHOR]

[Display omitted] Regulating electronic structure and enriching active sites of photocatalysts are effective strategies to promote hydrogen evolution. Herein, a unique Ni x Cd 1-x S-Ni0 photocatalyst, including the surface nickel (Ni) doping and atomic Ni0 anchoring sites, is successfully prepared by Ni2+ ions exchange reaction (Ni 2+ + CdS → Ni x Cd 1- x S) and in-situ photo-induction of Ni0 (N i 2 + + N i x C d 1 - x S → h ν N i x C d 1 - x S - N i 0) , respectively. As to Ni doping, the Ni replaced cadmium (Cd) atoms introduce hybridized states around the Fermi level, modulating the electronic structure of adjacent S atoms and optimizing the photocatalytic activity of sulfur (S) atoms. Besides, photogenerated Ni0 atoms, anchored on unsaturated S atoms, act as charge transfer bridges to reduce Ni2+ ions in the solution to Ni clusters (N i x C d 1 - x S - N i 0 → n e - N i x C d 1 - x S - N i). Subsequently, the displacement reaction of Ni clusters with protons (H+) spontaneously proceeds to produce hydrogen (H 2) in an acidic solution (N i x C d 1 - x S - N i → 2 H + H 2 ↑ + N i 2 + + N i x C d 1 - x S - N i 0). The equilibrium of photo-deposition/dissolution of Ni clusters realizes the construction of dynamic active sites, providing sustainable reaction centers and enhancing surface redox kinetics. The Ni x Cd 1-x S-Ni0 exhibits a high hydrogen evolution rate of 428 mmol·h−1·g−1 with a quantum efficiency of 75.6 % at 420 nm. This work provides the optimal S electronic structure for photocatalytic H 2 evolution and constructs dynamic Ni clusters for chemical replacement reaction. This work provides the optimal S electronic structure for photocatalytic H 2 evolution and constructs dynamic Ni clusters for displacement reaction, opening a dual pathway for efficient water reduction. [ABSTRACT FROM AUTHOR]

[Display omitted] All-inorganic lead-free halide double perovskites have emerged as rising star photocatalysts to substitute the toxic lead-based hailed perovskites (LHPs) owing to their unique photophysical properties. Nevertheless, their photocatalytic activities toward CO 2 reduction are still far from comparable with the LHPs, associated with severe charge recombination and sluggish surface catalytic reaction. Herein, a delicate 0D/2D heterojunction of Cs 2 AgBiBr 6 /Bi 2 WO 6 (CABB/BWO) was assembled by in-situ growing cubic CABB nanocrystals on the flat surface of BWO nanosheets via a facile hot-injection method. Density functional theory (DFT) calculations disclose that the work function and Fermi level difference between CABB and BWO give rise to charge redistribution at the interface upon the formation of the heterojunction, creating an internal electric field (IEF). Upon light irradiation, the IEF enables the photogenerated electron transfer from BWO to CABB via direct Z-scheme electron transfer mode with striking spatial charge separation as verified by in-situ X-ray photoelectron (XPS) and electron spin resonance (ESR) spectra. Consequently, the CABB/BWO heterojunction realizes 7-fold higher photocatalytic activity than pristine CABB with significant electron consumption rate of 87.66 µmol g-1h−1 under simulated solar light (AM 1.5G). [ABSTRACT FROM AUTHOR]

Defect-riched Co 3 O 4 with tensile strain and metal vacancies has been successfully synthesized. The electronic structure of electrocatalysts has been effectively modulated with the introduction of defects, which leaded to excellent water oxidation ability. [Display omitted] Co 3 O 4 has been widely explored in electrocatalysis but seriously limited by its poor intrinsic ability. Defect engineering is an effective method to improve the electrocatalytic ability of catalysts by regulating electronic structure and optimizing the binding energy with surface adsorbates. Herein, in this work we have successfully integrated metal vacancies and tensile strain into Co 3 O 4. With the formation of metal vacancies, the electronic structure of Co 3 O 4 has been regulated. Moreover, the d-band center of Co 3 O 4 has been modulated with the presence of tensile strain. The electrochemical oxygen evolution reaction (OER) ability of the obtained electrocatalyst was improved dramatically. The overpotential to reach 10 mA cm−2 was only 327 mV. Reaction kinetics was rapidly facilitated as indicated by smaller Tafel slope and charge transfer resistance. Density Functional Theory (DFT) calculations revealed that the relocated atoms induced the formation of tensile strain and made d-band center of electrocatalyst near to Fermi level leading to enhanced the adsorption to reaction intermediates. What's more, the free energy barrier of rate-determining step (RDS) has been decreased with the integration of metal vacancies and tensile strain. This work provides an efficient strategy to develop defective and effective electrocatalysts. [ABSTRACT FROM AUTHOR]

[Display omitted] Photocatalytic CO 2 reduction is a promising method to resolve the energy shortage problem. Developing photocatalysts with strong redox capabilities is urgently needed to achieve high photocatalytic activity. Herein, we synthesized TiO 2 /CsPbBr 3 S-scheme heterojunctions with modulated internal electric field by facet engineering of TiO 2 to control charge transfer for improved photocatalytic activity. Density functional theory (DFT) calculation reveals that there is a wider Fermi level difference between TiO 2 -(1 0 1) and CsPbBr 3 than that between TiO 2 -(0 0 1) and CsPbBr 3 , which will induce more obvious band bending. Subsequently, more efficient spatial separation will occur around the interface. Thus, TiO 2 -(1 0 1)/CsPbBr 3 heterostructures effectively reduce CO 2 into CO with the selectivity of 90.2 % and reduction rate of 12.5 μmol h−1, 15.6 and 5.6 times improvement than that of 101-TiO 2 and TiO 2 -(0 0 1)/CsPbBr 3 , respectively. This report proposes a feasible idea of employing facet engineering to take the advantage of S-scheme heterojunction. [ABSTRACT FROM AUTHOR]

[Display omitted] • A novel noble-metal-free MoP/CdIn 2 S 4 Schottky heterojunction was constructed based on the combination of semiconductor and metal-like. • The noteworthy augmentation of photocatalytic performance for MPCIS composites was put down to the effective carrier separation, accelerating dynamically H 2 release and increased active sites. • The 30MPCIS composites revealed the optimized photocatalytic performance (286.10 μmol g-1h−1), which was nearly 2.2 times that of CdIn 2 S 4 -1 %Pt (130.51 μmol g-1h−1). • A feasible Schottky junction reaction mechanism of intensive photocatalytic activity was discussed. Developing novel photocatalysts with high performance is significant for the practical application of photocatalytic H 2 production. Herein, novel and noble-metal-free heterojunction photocatalysts contained CdIn 2 S 4 nanoparticles and bulk MoP were prepared. The H 2 -production rate of optimal MoP/CdIn 2 S 4 (MPCIS) composites achieved at 286.10 μmol g-1h−1, which was nearly 2.2 times that of CdIn 2 S 4 -1 %Pt (130.51 μmol g-1h−1). Electrochemical and PL results displayed that MoP cocatalyst could vastly boost the carrier separation efficiency of CdIn 2 S 4. The high carrier separation efficiency maybe put down to the Fermi level rearrangement between MoP and CdIn 2 S 4. The linear sweep voltammograms tests showed that, compared to CdIn 2 S 4 , CdIn 2 S 4 with 30 %MoP (30MPCIS) has smaller Tafel slopes and lower H 2 evolution overpotentials, which contributed to facilitate H 2 release in kinetics. The 30MPCIS composites possess higher C dl value and MoP has Pt-like electronic structure, so that MoP could offer abundant surface reaction sites of MPCIS composites for HER. Aforementioned results demonstrate that MoP may have great potential in replacing precious metal Pt for photocatalytic H 2 production. It is expected that this study can provide new insights into developing the novel sulfide-based heterojunction photocatalysts with MoP as cocatalyst for resultful photocatalytic H 2 generation. [ABSTRACT FROM AUTHOR]

[Display omitted] • Fe, Cu co-doped promotes electron transfer of ORR. • Fe, Cu co-doped adjust d-band of elements. • Fe, Cu act synergistically through redox coupling. • FeCu@CN shows the remarkable stability in application of MFC. Air cathode microbial fuel cell (AC-MFC) cannot be used on a large scale because of its low oxygen reduction reaction (ORR) efficiency. Despite the fact that bimetallic catalysts can greatly enhance the oxygen reduction rate by regulating the electronic structure of the active site, the flaws of insufficient exposure of the active site and easy metal agglomeration limit its catalytic activity. Herein, we report on the preparation of a stable heteroatomic substrate using a copper material organic framework as a precursor, covered by Fe-based active sites. As a result of dipole-dipole interactions, the reduced product Fe2+ forms a weak Fe-O surface that is conducive to the adsorption of active substances. The presence of Fe0 enhances the electrical conductivity of the catalytic, thus promoting ORR efficiency. Through redox coupling, the D-band center of Fe at FeCu@CN is optimized and brought close to the Fermi level to facilitate electron transfer. Notably, FeCu@CN demonstrates a superior power density of 2796.23 ± 278.58 mW m−3, far exceeding that of Pt/C (1363.93 ± 102.56 mW m−3), in the application of microbial fuel cells (MFCs). Meanwhile, the MFC-loaded FeCu@CN maintains excellent stability and outstanding output voltage after 1000 h, which provides feasibility for large-scale application. [ABSTRACT FROM AUTHOR]

[Display omitted] Herein, a highly efficient Z-scheme SnS 2 /MIL-88B (Fe) (SnSFe) heterojunction was successfully synthesized to use both as photocatalysts and persulfate (PS) activator for ibuprofen (IBP) degradation. Flower-liked SnS 2 was uniformly loaded on MIL-88B (Fe), and SnSFe retained the original polyhedral morphology of MIL-88B (Fe). The highest removal of IBP was achieved in the presence of SnSFe with 0.5% SnS 2 (SnSFe0.5). Characteristic results and density functional theory calculations demonstrated that the enhanced degradation of IBP was due to the difference in Fermi energy levels of SnS 2 and MIL-88B (Fe) leading to electrons transferred from SnS 2 to MIL-88B (Fe), and Sn O bond was formed in SnSFe. , OH and O 2 − were the main active species in SnSFe0.5/PS/visible light system. Z-scheme heterojunction of SnSFe was constructed to propose the degradation mechanism. This research revealed that the synergism of photocatalysis and PS activation using SnS 2 /Fe-based MOFs composites possessed great potentials in wastewater remediation. [ABSTRACT FROM AUTHOR]

A plum-putting-like CoP@NPPC with CoP nanoparticles anchored in N, P co-doped porous carbon by P C bond shows excellent long-cycle performance. [Display omitted] • The lithiation reaction and metallicity of CoP is theoretically studied. • An easy, cheap, environment-friendly method to prepare phosphide. • The composite shows novelty plum-pudding structure. • The increase in conductivity results from the increase in TDOS at the Fermi level. • Increased ion diffusion coefficient is revealed by GITT method. Metallic cobalt phosphide (CoP) has a higher theoretical capacity than traditional graphite anode due to its unique lithium storage mechanism. However, CoP can not be directly used as anode material because of its insufficient conductivity and serious volume expansion in cycles. Here, CoP was modified by nanocrystallization and carbon compositing methods, and plum-putting-like CoP nanoparticles embedded in nitrogen and phosphorus co-doped porous carbon (CoP@NPPC) were prepared. The successful nanocrystallization strategy leads to the formation of tiny CoP nanodots smaller than 20 nm and nanoparticles smaller than 100 nm, which uniformly disperse in the simultaneously formed N and P co-doped porous carbon. The CoP nanodots and nanoparticles are chemically bonded to carbon by P C bond, which is theoretically proved to bring increased density of states of CoP at Fermi level, responsible for its conductivity improvement. At the same time, the nanocrystallization of CoP also alleviates its volume expansion and particle breakage after numbers of lithiation reactions, thus improving the electrode stability in cycles. Based on the above characteristics, CoP@NPPC achieves a high capacity retention rate of 95.9% and a remaining specific capacity of 380.1 mAh g−1 after 1800 cycles at the current density of 5 A g−1. Moreover, the preparation of CoP@NPPC is achieved by a simple carbothermic treatment using a highly safe flame-retardant material as both P and C sources, which avoids the release of highly toxic phosphine that are usually involved in traditional phosphorization methods. [ABSTRACT FROM AUTHOR]

[Display omitted] The O-vacancy Bi 2 WO 6 /SrTiO 3 heterojunction photocatalyst with Z scheme photogenerated electron transfer mechanism was loaded on cellulose fibers to construct a visible light-responsive photocatalytic composite paper for efficient and recyclable degradation of organic dyes in water. The introduction of O vacancies in Bi 2 WO 6 by alkali etching increased the utilization rate of Bi 2 WO 6 for visible light and achieved effective regulation of the energy band structure and Fermi level, which transformed Bi 2 WO 6 /SrTiO 3 type-II heterojunction into Z scheme heterojunction. The light-excited electrons in the conduction band of O-vacancy Bi 2 WO 6 directly migrated to the valence band of SrTiO 3 , which improved the separation efficiency of photogenerated carriers and maximized the redox capability of semiconductors. Compared with other control papers, O-vacancy Bi 2 WO 6 /SrTiO 3 paper exhibited the best photocatalytic performance, and its degradation rate for rhodamine B could reach 71.1% under 100 min of Xe lamp irradiation. The O-vacancy Bi 2 WO 6 /SrTiO 3 paper also showed good photocatalytic cycle stability. Loading heterojunction on the cellulose fibers solved the problem of poor reusability and difficult in recovery for powder semiconductor photocatalyst in practical applications. This study provides a novel strategy for constructing Z scheme heterogeneity on cellulose fibers to prepare composite paper with high photocatalytic activity and good reusability. [ABSTRACT FROM AUTHOR]

Developing high-density crystal heterostructure interfaces is highly desirable for the hydrogen evolution reaction (HER). For the first time, NiO-modified MoO x heterogeneous structures are created on carbon matrix materials using a solid-state reaction of the precursor. The solid-state reaction method uses a novel concept called "solid solvent" instead of many solvents and is simple, scalable, and less harmful to the environment. The NiO–C–MoO 2 catalyst has an active surface of 40.1 m2 g−1. The NiO–C–MoO 2 compound showed superior hydrogen evolution reaction (HER) performance compared to NiO–C–MoO 3 , with a low overpotential of only 170 mV and Tafel slope of 81.1 mV dec−1 vs. reverse hydrogen electrode (RHE). The d-band structure and modulated charge close to the Fermi level are responsible for the enhanced conductivity, increased availability of active sites, and advantageous H+ adsorption sites. This underscores the significance of optimizing the electronic structure of bifunctional electrocatalysts based on transition metals for optimal HER catalytic activity. NiO–C-MoO x (X = 2 & 3) heterostructure for hydrogen evolution reaction in alkaline medium. [Display omitted] • NiO–C-MoOx composites with heterogeneous interfaces are studied. • Low-cost techniques are used to create the composite structure. • The interface composite demonstrated an alkaline hydrogen evolution reaction. • Rapid catalytic activity is demonstrated by NiO–C–MoO 2 composite. [ABSTRACT FROM AUTHOR]

[Display omitted] • A novel noble-metal-free MoP/In 2 S 3 Schottky heterojunction was constructed based on the combination of semiconductor and metal-like. • The optimal MoP/In 2 S 3 photocatalysts have a higher carrier separation efficiency and lower overpotential for H 2 evolution. • The photocatalytic activity of the optimal MoP/In 2 S 3 photocatalyst (481.73 μmol·h−1·g−1) was about 23 times than that of In 2 S 3 -1 %Pt (20.73 μmol·h−1·g−1). • A feasible Schottky junction reaction mechanism of intensive photocatalytic activity was discussed. Here, we synthesized a series of noble-metal-free MoP/In 2 S 3 Schottky heterojunction photocatalysts through two-step synthesis. Morphology characterization revealed that In 2 S 3 was deposited on metal-like MoP. The electrochemical experiment, photoluminescence (PL) and time-resolved transient PL results verify that electron-hole pairs separation efficiency of MoP-In 2 S 3 composites has been immensely elevated compared to pristine In 2 S 3. The effective separation of photocarriers is attributed to the appropriate Schottky energy barrier, band bending and Fermi level rearrangement between MoP and In 2 S 3. Furthermore, the X-ray photoelectron spectra confirmed that electrons transferred from In 2 S 3 to MoP in Schottky heterojunction. Importantly, MoP possesses active sites for H 2 generation resulting from nearly zero binding for H atoms and low onset overpotentials. As expected, the 25 %MoP-In 2 S 3 composites exhibited excellent photocatalytic activity (481.73 μmol·h−1·g−1), which was about 23 times than In 2 S 3 -1 %Pt (20.73 μmol·h−1·g−1). Hence, the enhanced photocatalytic performance was ascribed to not only the formed Schottky heterojunction leading to better charge separation, but also MoP as the active sites accelerated the surface proton reduction reaction. The research furnishes a thought that suitable semiconductors and metal-like were selected to construct high performance and low-cost Schottky heterojunction with efficient charge separation and active sites for resultful photocatalytic H 2 generation. [ABSTRACT FROM AUTHOR]

The RuCoP@CN electrocatalyst acts as an OER/HER bifunctional catalyst for overall water splitting in alkaline media, which is superior to the reported RuO 2 and Pt/C couple electrode. [Display omitted] • RuCoP were embedded in nitrogen-doped polyhedron shape carbon which presents rhombus faces and straight edges. • RuCoP@CN show excellent activity for both hydrogen evolution reaction and oxygen evolution reaction in alkaline media. • RuCoP@CN || RuCoP@CN for overall water splitting, which is superior to the reported RuO 2 and Pt/C couple electrode. • The superior water splitting activity of RuCoP@CN is systematically revealed by DFT calculations. Water splitting is considered as a promising candidate for renewable and sustainable energy systems, while developing efficient, inexpensive and robust bifunctional electrocatalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) still remains a challenge. Herein, the well-designed RuCoP nanoparticles embedded in nitrogen-doped polyhedron carbon (RuCoP@CN) composite is fabricated by in-situ carbonization of Co based zeolitic imidazolate framework (ZIF-67) and phosphorization. Ru-substituted phosphate is proved to be imperative for the electrochemical activity and stability of individual catalysts, which can efficiently yield the active electronic states and promote the intrinsic OER and HER activity. As a result, a current density of 10 mA cm−2 is achieved at a cell voltage as low as 1.60 V when the RuCoP@CN electrocatalyst applied for the overall water splitting, which is superior to the reported RuO 2 and Pt/C couple electrode (1.64 V). The density functional theory (DFT) calculations reveal that the introduction of Ru and P atoms increase the electronic states of Co d-orbital near the Fermi level, decreasing the free energy of the hydrogen adsorption and H 2 O dissociation for HER and the rate-limiting step for OER in alkaline media. [ABSTRACT FROM AUTHOR]

The trade-off effect between Li bond and S bond for anchoring polysulfides on 3d-transition metal doped BN towards the application in Lithium-sulfur battery. [Display omitted] • A trade-off effect is detected between TM-S and Li-N bonds for anchoring LiPSs/S 8. • A closer d -band center of TM-BN benefits the TM-S bond and weakens the Li-N bond. • A closer d -band center of TM-BN leads to a lower decomposition energy of Li 2 S. • DME/DOL electrolyte has a little effect on the adsorption of LiPSs/S 8 on TM-BN. • Ti/V/Cr-BN stands out from TM-BNs for use in LSB. Sulfur cathodes in lithium-sulfur batteries (LSBs) suffer from the notorious "shuttle effect", low sulfur use ratio, and tardy transformation of lithium polysulfides (LiPSs), while using two-dimensional (2D) polar anchoring materials combined with single-atom catalysis is one of the promising methods to address these issues. Herein, the 3 d transition metal (TM) doped 2D boron nitrides (BN), labeled as TM-BN, are studied for the anchoring and redox kinetics of LiPSs using first principles calculations. From the simulated results, the TM atom and adjacent N atoms are active adsorption sites for binding S atoms in LiPSs/S 8 and Li atoms in LiPSs, respectively. A negative d -band center closer to the Fermi level of TM-BN is key for enhancing the binding strength of TM-S and lowering the Li 2 S decomposition energy barrier, while it deteriorates the activity of adjacent N atoms. Fortunately, the electrolyte environment has little effect on the superiority of the TM-BN for binding polysulfides/S 8 , guaranteeing the sturdy anchor of polysulfides/S 8 in realistic conditions. The trade-off effect on the activities of TM and adjacent N atom sites in TM-BN for binding LiPSs highlights the excellence of Ti/V/Cr-BN as modification materials for LSB. [ABSTRACT FROM AUTHOR]

[Display omitted] As a promising dopant, electron deficient B atom not only tunes the electronic structure of electrocatalysts for improving their intrinsic catalytic activities, but also combines with hydroxy radical as strong adsorption sites for accelerating the water dissociation during the hydrogen evolution reaction (HER). In this paper, we report an electrocatalyst based on boron-modified Ru anchored on carbon nanotubes (B-Ru@CNT) that shows impressive HER activity in acidic and alkaline media. The boron-rich closo -[B 12 H 12 ]2- borane was selected as a moderately strong reductant for the in situ reduction of a Ru salt, which yielded B-doped Ru nanoparticles. The experimental and theoretical results indicate that the incorporation of B not only weakens the Ru-H bond and downshifts the d-bond centre of Ru from the Fermi level by reducing the electron density at Ru but also accelerates the water dissociation reaction by providing B sites, which strongly adsorb OH* intermediates, and nearby Ru sites, which act as sites for the adsorption of the H* intermediate, thus boosting the HER performance and enhancing the HER kinetics. As a result of the tuning of the electronic structure via B doping, B-Ru@CNT showed excellent HER performance, yielding overpotentials of 17 and 62 mV at a current density of 10 mA cm−2 in alkaline and acidic solutions, respectively. These results indicate that our synthetic method is a promising route to B-doped metallic Ru with enhanced pH-independent HER performance. [ABSTRACT FROM AUTHOR]

[Display omitted] A series of WO 3 /TiO 2 catalysts were synthesized, characterized, and evaluated for the NO selective catalytic reduction (SCR) with NH 3. Based on a wide range of characterization techniques, a detailed model was developed that describes the interfacial electron transfer between WO 3 and TiO 2 and defines a relationship between the acid-base properties of the catalytic surface and electronic structure modification. The electronic interactions at the WO 3 /TiO 2 interface were quantified using variations in the system's electronic structure. Altering the dispersion and size of the WO 3 nanostructures results to drastic changes in titania's surface electron distribution, which are reflected in the pinning of Fermi level through an electron transfer process between WO 3 and TiO 2. The variations in the Fermi level were further related to changes in the point of zero charge (PZC) values and the activity towards NO SCR with NH 3, which was used as a test reaction. Temperature Programmed Surface Reaction (TPSR) was employed to study the catalytic activity at temperatures ranging from 30 °C to 500 °C and was quantitatively correlated to changes in coverage and interfacial charge transfer. We demonstrate that higher WO 3 loading on TiO 2 results in a stronger electronic interaction and a higher catalytic activity. This is because electron transfer increases the surface electron density, which enhances the surface basicity of TiO 2. The concomitant decrease in the adsorption energy of NH 3 results in a decrease in the activation energy, which is reflected in the SCR temperature onset. [ABSTRACT FROM AUTHOR]

[Display omitted] Energy band structures greatly determine the charge separation and transfer properties in heterojunction photocatalysts and consequently their photocatalytic activities. Herein, a well-designed Z-scheme ZnIn 2 S 4 -S/CNTs/RP (ZIS-S/CNTs/RP) nanocomposite was fabricated according to an energy band alignment steering strategy to realize superior photocatalytic H 2 evolution performance. The ZIS-S/CNTs/RP nanocomposite shows an efficient photocatalytic H 2 evolution rate of 1639.9 μmol g-1h−1, which is noticeably higher than that of pristine red phosphorus (RP) and CNTs/RP and ZIS-S/RP composites, as well as those of the compared heterojunctions using bulk RP or ZnIn 2 S 4. Owing to the modification of nanosized RP and the introduction of sulfur vacancies in ZnIn 2 S 4 , a tailored energy band alignment of the heterojunction with a higher reduction potential and larger Fermi level potential difference was achieved, which resulted in significantly increased photogenerated electron-hole separation efficiency and a more efficient Z-scheme charge transfer mechanism, thus promoting the photocatalytic activity of ZIS-S/CNTs/RP. This work aims to provide a novel effective strategy for the construction of high-performance heterojunction photocatalysts by energy band engineering. [ABSTRACT FROM AUTHOR]

The ground-state superfluid behavior of ultracold atomic Fermi gases with a short-range attractive interaction in a quasi-two-dimensional Lieb lattice is studied using BCS mean-field theory, within the context of BCS-BEC crossover. We find that the flat band leads to nontrivial exotic effects. As the Fermi level enters the flat band, both the pairing gap and the in-plane superfluid density exhibit an unusual power law as a function of interaction, with strongly enhanced quantum geometric effects, in addition to a dramatic increase of compressibility as the interaction approaches the BCS limit. As the Fermi level crosses the van Hove singularities, the character of pairing changes from particle-like to hole-like or vice versa. We present the computed phase diagram, in which a pair density wave state emerges at high densities with relatively strong interaction strength. • Flat band causes unusual power law of pairing gap versus interaction strength. • Unusual power law of in-plane superfluid density versus interaction. • And dramatic increase of the compressibility in the noninteracting limit. • Hole-like pairing emerges when chemical potential crosses van Hove singularities. • Pair density wave ground state emerges for strong pairing at high density. [ABSTRACT FROM AUTHOR]

[Display omitted] • A series of Co SACs were synthesized with tunable Co-N 5- x C x (x = 1, 2, 3) sites. • Engineering the hybrid N and C coordination greatly affect the CO 2 RR performance. • FE CO boosted from 54 to 76 and 92% at −0.8 V with increased ratio of Co-C. • Co-C promotes the electron donation and strengthen binding interaction with *COOH. Single-atom catalysts (SACs) with well-defined active sites provide an efficient route for catalyzing CO 2 reduction reaction (CO 2 RR). Although enormous attention has been focused on metal-N x moieties, understanding the effect of metal-C coordination and engineering of the hybrid metal-N/C sites have rarely been reported. Herein, we fabricated Co SACs with tunable isolated Co-N 5-x C x (x = 1, 2, 3) sites supported on porous carbon frameworks. Benefiting from the difference in electronegativity of the coordinated N and C atoms, the CO Faradaic efficiency (FE CO) enhanced considerably from 54% to 76% and 92% at −0.8 V vs. RHE for Co-N 4 C 1 , Co-N 3 C 2 , and Co-N 2 C 3 , respectively. Further density functional theory (DFT) calculations uncover that the increased ratio of Co-C coordination induced electron enrichment of Co atoms and upper-shift the d -band center to near Fermi level, and thus favorably promotes the electron-donating ability of Co centers and strengthens the adsorption of *COOH. [ABSTRACT FROM AUTHOR]

[Display omitted] • The Fermi level alignment between electrodes and two-dimensional (2D) materials is significant in characterizing sensors based on their reversibility, response time, sensitivity, and long-term stability. ReSe 2 /metal interface was studied for hydrogen gas sensing. • The Schottky barrier height between multilayered ReSe 2 nanoflake and Pd was modulated with different concentrations of hydrogen gas. • The ReSe 2 sensor at various hydrogen concentrations fluctuating from 50 to 350 ppm with a response (R%) from 669 to 1198%, respectively. • This study will open a new platform to make cost-effective nanosensors for prospective applications in the environmental field. The Fermi level alignment between electrodes and two-dimensional (2D) materials is significant in characterizing sensors based on their reversibility, response time, sensitivity, and long-term stability. Here, we have demonstrated that the modulation of the Schottky barrier height between the interface of metal (Pd/Au) and multilayered ReSe 2 nanoflakes caused the change in the transfer curve (I ds -V bg) of FETs based devices and rectifying characteristics (I ds -V ds) of the Schottky diodes at various hydrogen concentrations at T = 22 ° C, fluctuating from 50 to 350 ppm with a response (R%) from 669 to 1198%, respectively. Sensors based on a mono- or bilayer system did not exhibit sensitivity to hydrogen gas owing to metal electrodes diffused into materials. The value of the ideality factor of the Schottky diode-based sensor changed from 4 to 1.6 as the hydrogen concentration was changed from 50 to 900 ppm, while the relative response increased from 0 to 3.5 as the hydrogen concentration was increased from 0 to 900 ppm. This research can offer a real solution for developing cost-effective, faster, and room temperature sensors based on 2D materials. [ABSTRACT FROM AUTHOR]

[Display omitted] • M single atom (M = Fe, Co, Ni) anchored on Ru nanoclusters were prepared to form M 1 Ru SAA. • Co 1 Ru SAA shows the highest NH 3 synthesis rate and TOF Ru value. • Compared with Co-Ru nanoparticle alloy, Co 1 Ru SAA exhibits lower work function and up-shift d band center. • SAA structure effectively tune N 2 activation pathway. The desire of green ammonia (NH 3) production requires efficient catalysts that could operate at mild conditions. However, the activity of catalysts is restricted by scaling relation that low activation energy of N 2 is in conjunction with the over-strong affinity of intermediates, which blocks adsorption sites of catalyst and hinders NH 3 production. Single atom alloy (SAA) is an efficient approach to circumvent this relation. In the present work, we offer a feasible strategy of preparing M 1 Ru (M = Fe, Co, Ni) SAA. Our studies show that Co 1 Ru SAA has the highest NH 3 synthesis rate and the largest TOF Ru value among M 1 Ru SAA. Compared with CoRu nanoparticle alloy (NPA), Co 1 Ru SAA has stronger electronic interaction between Co and Ru, which induces lower work function and up-shift d band center toward Fermi level for Co 1 Ru SAA, thus promoting N 2 activation. Meanwhile, the unique SAA structure could effectively tune N 2 activation pathway. Those findings make a contribution to the development of advanced catalysts for efficient NH 3 synthesis at mild conditions. [ABSTRACT FROM AUTHOR]

Self-supported P doped NiSe 2 and NiSe 2 were synthesized through a selenylation process by using nickel foam as precursor. The P doping leads to the increase electrochemical activities for water splitting. [Display omitted] The lack of high active and stable electrocatalysts has impeded the development of electrochemical water splitting device, which is promising technique for renewable energy conversion system. Here, we report a one-step protocol to synthesize P doped NiSe 2 (P-NiSe 2) by selenylation process derived from nickel foam with assistant of NaH 2 PO 2 and Se powder. The P-NiSe 2 could be directly used as working electrode and shows the superior electrochemical activity, offering current density of 10 mA cm−2 with overpotential of 270 mV for OER and 71 mV for HER. The enhanced electrochemical activity can be ascribed to the P atom doping. The P atom doping leads to the high valence state of Ni active sites, which have high catalytic ability towards OER. Moreover, the P doping makes the d -band center of Ni atoms in P-NiSe 2 move close to Fermi level, facilitating the HER kinetics with respect to proton adsorption and hydrogen desorption. When employed P-NiSe 2 as both anodic and cathodic electrode in alkaline water electrolyzer, a current density of 10 mA cm−2 can be achieved at 1.58 V. Our work highlights the importance of P doping in determining the surface electron configuration for full device water splitting and the facile synthesis protocol would be promising for realistic applications. [ABSTRACT FROM AUTHOR]

• A p-n junction composite was constructed to enhance the faradic activity. • Efficient interface electrons transfer across the junction was evidenced. • Substantially enhanced battery capacity was achieved. The intrinsic faradic reactivity is the uppermost factor determining the charge storage capability of battery material, the construction of p-n junction composing of different faradic components is a rational tactics to enhance the faradic activity. Herein, a reduced graphene oxide@cobalt nickle sulfide@nickle cobalt layered double hydroxide composite (rGO@CoNi 2 S 4 @NiCo LDH) with p-n junction structure is designed by deposition of n -type nickle cobalt layered double hydroxide (NiCo LDH) around p-type reduced graphene oxide@cobalt nickle sulfide (rGO@CoNi 2 S 4), the charge redistribution across the p-n junction enables enhanced faradic activities of both components and further the overall charge storage capacity of the resultant rGO@CoNi 2 S 4 @NiCo LDH battery electrode. As expected, the rGO@CoNi 2 S 4 @NiCo LDH electrode can deliver high specific capacity (C s , 1310 ± 26 C g−1 at 1 A g−1) and good cycleability (77% C s maintaining ratio undergoes 5000 charge-discharge cycles). Furthermore, the hybrid supercapacitor (HSC) based on the rGO@CoNi 2 S 4 @NiCo LDH p-n junction battery electrode exports high energy density (E cell , 57.4 Wh kg−1 at 323 W kg−1) and good durability, showing the prospect of faradic p-n junction composite in battery typed energy storage. [ABSTRACT FROM AUTHOR]

The MoSe 2 @Co 3 O 4 with excellent photocatalytic properties was prepared by simple hydrothermal and physical mixing methods. Combined with other characterizations such as XRD, XPS, photoelectrochemical characterization experiments and UV–vis diffuse reflectance spectra, the possible hydrogen production mechanism was proposed. The Fermi level of Co 3 O 4 is closer to the valence band. In contrast, MoSe 2 ′s Fermi level is closer to the conduction band position. The electrons in the CB of Co 3 O 4 are transferred to the CB of MoSe 2 to participate in the reaction under the action of the built-in electric field. During the past several years, transition metal compounds have shown high activity in the field of photocatalysis. Therefore, the MoSe 2 @Co 3 O 4 with excellent photocatalytic properties through simple hydrothermal and physical mixing methods was prepared. This composite material was composed of n -type semiconductor MoSe 2 and p-type semiconductor Co 3 O 4. After optimizing the loading of Co 3 O 4 , the optimal hydrogen production can reached 7029.2 μmol g-1h−1, which was 2.34 times that of single MoSe 2. In addition, some characterization methods were used to explore the hydrogen production performance of the composite catalyst under EY sensitized conditions. Among them, the UV–vis diffuse reflectance spectra suggests that MoSe 2 @Co 3 O 4 exhibits stronger visible light absorption performance than the single material. Fluorescence performance and photoelectrochemical characterization experiments further prove that, the special structure formed by MoSe 2 and Co 3 O 4 and the existence of p-n heterojunction effectively accelerate the separation and transfer of carriers meanwhile inhibit the recombination probability of electron-hole pairs. Combined with other characterizations such as XRD, XPS, SEM and BET, the possible hydrogen production mechanism was proposed. [ABSTRACT FROM AUTHOR]

• Mo doping introduces defect state at the bottom of conduction band of CdS. • Approach of Fermi level and defect state enhances electron trapping. • Ununiform charge distribution facilitates transfer and separation of carriers. • Mo-CdS NRs display remarkably higher catalytic activity than pure CdS NRs. Doping semiconductor with non-noble metal is a promising strategy to modulate the electronic structures and therefore develop efficient photocatalysts. In this study, we report a facile one-pot solvothermal strategy to synthesize Mo-doped CdS nanorods (NRs) using ammonium tetrathiomolybdate as the sources for both of S and Mo, cadmium acetate as the Cd source, and ethanediamine as the solvent heated at 180 °C for 24 h. The experimental characterizations and theoretical calculations reveal that Mo in the form of Mo4+ is incorporated into the CdS lattice to substitute Cd2+ ions and the Mo-S-Cd bonds are formed accordingly. The Mo doping not only introduces localized electron-trapping states at the bottom of conduction band minimum, but also elevates the Fermi level towards the defect level, which endows the doped system with enhanced n -type characteristic and the defect state with strong electron-trapping ability. Moreover, a nonuniform distribution of charge density is formed for the Mo-doped CdS NRs, facilitating the separation of photoexcited charge carriers. Therefore, the Mo-doped CdS NRs exhibit remarkably enhanced photocatalytic activity, with an average H 2 production rate of 14.62 mmol·g−1·h−1 without using Pt as the co-catalyst, about 5.8 times higher than that of bare CdS. This work provides new insight into the facile synthesis of visible-light-driven photocatalysts as well as the effect of metal ion doping on the modulation of electronic structures. [ABSTRACT FROM AUTHOR]

The structural, electronic, elastic and thermal properties of the Y 2 Fe 17 compound in the rhombohedral and hexagonal phases were determined by Density Functional Theory (DFT) using the Quantum Espresso numerical package. Computational results showed that for both structures the lattice parameters in the base state are a = 8.4688 Å and c = 12.4226 Å for the rhombohedra, and a = 8.4663 Å and c = 8.2275 Å for the hexagonal. From the electronic properties analysis, a typical behavior of a metallic material is evidenced. Likewise, a majority contribution of the 3d-Fe states was observed, followed by the 4d-Y states, in the magnetization, close to the Fermi level. Magnetism is observed in the two structural phases of Y 2 Fe 17 , because there is an asymmetry between the DOS for the majority and minority spin components. [Display omitted] • In this work, the thermal and elastic properties of the Y 2 Fe 17 compound are obtained for the first time. • The structural, electronic and magnetic properties were studied, with excellent agreement with the literature. • It was determined that the 3d-Fe and 4d-Y states are responsible for the magnetization and metallization of the material. • A high melting temperature is predicted for the Y 2 Fe 17 compound, and can be used in thermal barrier coating. [ABSTRACT FROM AUTHOR]

The gaseous elemental mercury (Hg0) emitted from coal-fired flue gas is extremely harmful to the atmospheric environment and human health. In this study, a 2D/2D Bi 2 MoO 6 (2 0 0)/g-C 3 N 4 heterojunction photocatalyst was synthesized and exhibited a high visible-light driven Hg0 removal efficiency up to 99.5% in an atmosphere consisting of N 2 , O 2 (6%), CO 2 (12%), NO (100 ppm), SO 2 (800 ppm), and H 2 O (5%). The introduction of surfactant CTAB led to further exposure of the highly active (2 0 0) crystal facet of Bi 2 MoO 6 , with a higher reactive oxygen species ratio than the original mainly exposed (1 3 1) crystal facet, and inhibited the agglomeration of Bi 2 MoO 6 , thereby greatly reducing the micro-thickness and improving the specific surface area. The smaller thickness effectively promoted the separation of photoinduced carriers and the speed of transfer to the interface. Additionally, through EPR characterization and work function calculation, we observed that the change in the exposed crystal facet regulated the Fermi level of Bi 2 MoO 6 nanosheets, altering the direction of the built-in electric field at the interface with g-C 3 N 4. This formation of an S-scheme 2D/2D Bi 2 MoO 6 (2 0 0)/g-C 3 N 4 heterostructure further facilitated the recombination of unintentional carriers and strengthened the separation and catalysis of effective photogenerated carriers. To a certain extent, this work provides a guidance for the research of photocatalysis to achieve efficient and sustainable mercury removal from coal-fired flue gas. [Display omitted] • A S-scheme 2D/2D Bi 2 MoO 6 (2 0 0)/g-C 3 N 4 heterostructure was prepared. • The surface activity was enhanced by CTAB regulation. • Fermi level modulation changed the internal electric field, boosting charge transfer. • Great Hg0 photocatalytic ability of the catalyst under visible light was tested. • The photocatalytic mechanism was verified by DFT calculations. [ABSTRACT FROM AUTHOR]

AgNbO 3 semiconductor have attracted much attention due to its unique visible-light photosensitivity. The first-principles calculations were used to investigate the relationship among the structural evolution, electronic structure, optical properties and carrier lifetime of La doped Ag 1- x La x NbO 3. The addition of La enlarges the cell volume and inhibits the lattice distortion, which promotes the separation of photogenerated electron-hole pairs. After La doping, the La 4 d state gradually extends to the fermi level, resulting in more electrons to participate in the reduction reaction. The light absorption of Ag 1- x La x NbO 3 at visible range and the utilization capacity of sunlight are enhanced. The m e * of Ag 1- x La x NbO 3 is reduced, which is conducive to the charge transfer and guarantees the electronic mobility and carrier lifetime in the compound. Our study demonstrats that La doping can effectively improve the photocatalytic performance of AgNbO 3 , which provides a reference for the experimental research of photocatalytic water decomposition. [Display omitted] • The incorporation of La leads to the expanded lattice volume and the suppressed distortion, resulting in a stronger external electric field, which prevents the rapid recombination of carriers. • The band edge position for Ag 1- x La x NbO 3 shows that the incorporation of La can reduce the bandgap and enhance the electron reducibility in the system, so as to improve the photocatalytic capacity. • La doped AgNbO 3 facilitates the carrier migration and decreases the recombination rate of electron and hole, thus prolonging carrier lifetime and improving photocatalytic ability. • The absorption capacity of Ag 1- x La x NbO 3 in the light with 600∼900 nm wavelength is enhanced, which improves the photocatalytic performance of the material in the visible light range. [ABSTRACT FROM AUTHOR]

The γ-brass type phase Ag 9 In 4 in the binary Ag–In system has been synthesized by high-temperature method and, the crystal structure has been determined by the means of X-ray diffraction techniques and energy dispersive X-ray spectroscopy. The structure crystallizes in the primitive cubic space group P 4 ‾ 3 m (cP 52) with a cell parameter of ∼ 9.89 Å. The unit cell contains 52 atoms distributed over 8 crystallographically independent positions. Due to weak X-ray scattering contrast between Ag and In, first principle DFT calculations have been carried out to determine the accurate site occupancy pattern of Ag and In in the structure of Ag 9 In 4. The structure can be viewed in terms of two symmetrically inequivalent 26-atom γ-clusters (Ag 22 In 4 and Ag 14 In 12). The density of state (DOS) curve shows a pseudogap near the Fermi level, which endorses the phase stability by Hume-Rothery mechanism due to interaction between the Fermi surface and the Brillouin zone (FS-BZ). Bonding analysis shows that Ag–In contact has the highest contribution in stabilizing the titled phase. The atomic distribution of Ag and In in the structure of Ag 9 In 4 has been addressed by means of structural and theoretical investigation. The accurate site distribution patter in the structure of Ag 9 In 4 is governed by the "bond energy" factor. [Display omitted] • An ordered P -centered γ-brass type phase, Ag 9 In 4 has been synthesized by high temperature synthesis. • The atomic distribution pattern between Ag and In has been investigated by structural and theoretical investigations. • Bonding analysis discerns the structure is mainly stabilized by maximum Ag–In contacts and minimum In–In contacts. • The "coloring" scheme can be rationalized by bond energy as well as size factor. [ABSTRACT FROM AUTHOR]

The surface treatment and effect of Sr-doping in nano TiO 2 photoanodes based dye-sensitized solar cell (DSSC) is investigated for enhancing the power conversion efficiency (PCE), by the effect of reduced charge recombination and fast photoelectron moving. Sr doped TiO 2 , enhances the DSSC performance, due to the increase in bang gap energy and its fermi energy level alignment, which is observed from current density–voltage (J-V), Electrochemical impedance spectroscopy (EIS) and the incident photon-to-current conversion efficiency (IPCE) measurements. 5 at. % of Sr-doped TiO 2 with titanium tetrachloride (TiCl 4) treatment exhibits the highest PCE of 9.6%, which is 249% and 40% higher than that of undoped bare and TiCl 4 treated TiO 2 photoanodes, respectively. The fast charge separation capability is examined from dielectric behaviour. Overall investigation obviously ascribes that the effect of doping and an additional layer on the photoanodes are responsible for the enhanced stability and high-power conversion efficiency of TiO 2 based DSSCs. [ABSTRACT FROM AUTHOR]

Self-powered ultraviolet (UV) photodetectors (PDs) based on ZnO heterojunctions have attracted more attention due to the simple preparation and excellent photoresponse performance without any power supply. The self-powered UV PDs based on NiO nanoflakes/ZnO nanorod arrays (NRs) heterojunctions were fabricated by a low-cost, simple chemical bath deposition (CBD) method. The crystal quality, optical and electronic properties of ZnO NRs is modified by Al3+ ions additions in the precursor solution. The heterojunction devices with ZnO NRs grown in 0.5% Al3+ ions additions precursor solution exhibit a narrow UV spectral selectivity, high photoresponsivity R (85.12 mA/W) and detectivity D* (1.74 × 1012 cm·Hz1/2/W) and a fast response speed (~2 ms) under 378 nm UV light for low intensity irradiance (0.2 mW/cm2) at zero bias. The large built-in electric field of the NiO/ZnO heterojunction with the increased Fermi level of ZnO NRs provide a strong driving force to separate and transfer the photo-generated carriers, decrease the recombination of the carriers and then improve the photoresponse performance of heterojunction devices without external bias. [ABSTRACT FROM AUTHOR]

• In 2 O 3 /Co 3 O 4 hierarchical heterostructures are fabricated by a facile method. • In 2 O 3 /Co 3 O 4 exhibits excellent formaldehyde gas sensing properties. • Enhanced formaldehyde property is ascribed to the variation of electronic structure. • The change of electronic structure originates from the formation of p-n junction. Constructing p-n heterojunction is considered as an effective approach to improve gas-sensing performance of nanomaterials, and the general focus is that the formation of a p-n junction can effectively broaden the electron-depletion layer, enhancing the amount of the adsorption oxygen, and being beneficial to the improvement of the gas-sensing performance. However the widening of the depletion layer can only contribute to the improvement of the sensitivity, the effect of p-n junction on other sensing parameters is still not well understood. Herein, the In 2 O 3 /Co 3 O 4 core/shell hierarchical heterostructures (In 2 O 3 /Co 3 O 4 HHS) are investigated to discern how p-n junction alters the sensing process. The construction of p-n junction can effectively adjust Fermi level, influence the oxidation ability of the adsorbed oxygen and significantly heighten the selectivity of sensing materials, resulting in superior sensing activity. Especially, In 2 O 3 /Co 3 O 4 HHS exhibits obviously enhanced gas sensing performance toward formaldehyde at 180 °C with high response and good selectivity. Our findings promote the recognition of the important role of electronic structure on gas sensing performance and provide a new strategy to design sensing materials for gas detection. [ABSTRACT FROM AUTHOR]

Higher photocatalytic NO removal efficiency of Ti 3 C 2 /g-C 3 N 4 composite was achieved as Ti 3 C 2 notably improves charge separation due to the formation of built-in electric fields and the more positive Fermi level (E F) of Ti 3 C 2 than the CB potential of g-C 3 N 4. • Ti 3 C 2 /g-C 3 N 4 composites were conducted by simple in-situ growth. • The composites exhibited superior photocatalytic NO removal and inhibited toxic NO 2. • Formulation Interface interaction of Ti 3 C 2 and g-C 3 N 4 promoted separation of charge carriers. • The introduction of Ti 3 C 2 enhanced light response and adsorption of gas molecule. As for photocatalytic oxidation of nitric oxide (NO), the low NO oxidation activity and generation of by-products (cf. NO 2) are the urgent challenge. To tackle these issues, a simple in-situ growing stragegy was employed to constructe Ti 3 C 2 /g-C 3 N 4 system. The fabricated Ti 3 C 2 /g-C 3 N 4 composite (TC-CN) presented enhanced photocatalytic NO removal efficiency and inhibited toxic NO 2 generation. Density functional theory (DFT) calculations and experimental characterizations were combined to demonstrate the presence of strong interface effect between Ti 3 C 2 and g-C 3 N 4 , which could greatly improve photo-generated charge carrier separation via the construction of electron transfer channels, and further activate oxygen molecules adsorbed on the side of Ti 3 C 2 layer. As a result, nitrite and nitrate instead of NO 2 were the final products during the photocatalytic reaction process through the monitoring by in situ diffuse reflectance infrared spectroscopy (DRIFTS). [ABSTRACT FROM AUTHOR]